| FOX A free, open-source program for the global optimization of crystal structures from powder diffraction data. |
| GRASP Display molecules and molecular surfaces, optionally representing a field (for example electrostatic) as local colors. Silicon Graphics (IRIX) platform. |
| GSAS Set of programs for the processing and analysis of both single crystal and powder diffraction data. |
| HKL The triad of Denzo, XDisplayF and Scalepack: programs to visualize and interpret X-ray diffraction images. |
| Isodisplace An interactive tool for generating, visualizing, and manipulating the structural distortion modes of crystalline materials. |
| Jana2000 System for solving and refinement of regular, modulated and composite structures from monocrystal and powder diffraction data. |
| Kcristal A live-CD of the GNU/Linux mounted with the importants programs of crystallography for the powder methods. |
| KPLOT Multi-purpose tool for crystal structure visualization and analysis, free download, available for Windows and Linux |
| LaboTex Qualitative and quantitative analysis of crystallographic textures. ODF calculation using both types of experimental data - pole figures (X-ray, neutrons) or sets of individual orientations (EBSD, mod |
| Mercury Offers a comprehensive range of tools for structure visualisation and the exploration of crystal packing. Free download, available for Windows, AIX, IRIX, Linux and Solaris. |
| ORTEP-III The Oak Ridge Thermal Ellipsoid Plot (ORTEP) program is a computer program, written in Fortran, for drawing crystal structure illustrations. |
| Oscail_X Windows Software for Crystallography and Molecular Modelling from National University of Ireland. |
| PATSEE Program for location of a fragment of known geometry by integrated Patterson, packing, and direct methods. |
| PCMolecule2_and_MacMolecule2 Software for molecular visualization in biology, chemistry and biochemistry education. MacOS and Windows platforms. |
| PLATON A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. Unix and Windows platforms. |
| Powder3D A multi-pattern data reduction and graphical presentation software. |
| PowDLL A .NET dynamic link library used for the interconversion procedure between variable formats of Powder X-Ray files. The DLL is capable of handling 14 file formats (binary and ASCII). |
| PROCHECK Protein structure validation program. Unix platform. |
| publCIF Free software to edit and preview a CIF for publication. Windows, Linux and MacOS platforms. |
| Queen_of_Spades Implementation of a Molecular Replacement method which simultaneously determines the rotational and translational parameters of all copies of a search model in the crystallographic asymmetric unit of |
| RAD,_FIT,_PEDX,_IFO RAD - program for analysis of X-ray diffraction data from amorphous materials. FIT - program for decomposition of powder diffraction patterns and profile analysis of pair correlation functions. PEDX |
| Richardson_Lab_Web_Site__3D_Analysis_Software Software and methods source for molecular model visualization, model validation via all-atom contact analysis and utility. Linux, Mac, SGI, Sun, and Windows platforms. |
| RPluto An X-windows tool for visualising molecular crystal structures on UNIX (including Linux) platforms. |
| ScanOrient Research and education tool for quickly orientating and indexing back-reflection Laue patterns from Polaroid films. Windows platform. |
| SHARP A computer program for refining a model of isomorphous heavy-atom substitution and calculating phase probabilities from it. Irix and Linux platforms. |
| SHELX-97 Set of programs for crystal structure determination from single-crystal diffraction data. Runs on all systems including DOS. |
| SINCRIS Database of software for crystallography. |
| SIR97/SIR2002/SIR2004 Programs for solution and refinement of crystal structures by direct and Patterson methods using single crystal data. Unix and Windows platform. |
| SNAP_Software Software packages designed to match and analyse powder diffraction patterns utilising their full profiles; dSNAP is a new software package to help users automatically classify and visualise the result |
| SnB A computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures from X-ray diffraction data. |
| SPEC_/_Certified_Scientific_Software A UNIX-based software package for instrument control and data acquisition used for X-ray diffraction laboratories. |
| TOPOS A program package for multipurpose geometrical and topological analysis of crystal structures. It works with crystal structure databases. |
| TOPXD Topological analysis program for experimental static electron density based on Hansen-Coppens multipole formalism. |
| UMWEG_and_PSILAM Programs for calculation and graphical representation of multiple diffraction patterns. |
| Uppsala_Software_Factory Software for macromolecular crystallography and structural biology. Many of these programs collaborate with "O" (see there). |
| WinGX System of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. Provides a consistent and user-friendly GUI for some of the best publicly-available cr |
| XAct An application that can be used to construct, maintain, and record the results of many crystallisation experiments. |
| XPowder A program for qualitative (PDF2 data base) and least-square full-profile quantitative analysis of phases in crystaline and amorphous powder samples by X-Ray diffraction. Windows platform. |
| Xtal A package of over sixty programs for calculations ranging from the reduction of raw diffraction intensities, to the solution, refinement and publication of crystal structures. These are applicable to |
| Alice_Software Database system to build and publish synonymised checklists of species. Species descriptions include pre-established fields and detailed descriptions employing any number of user-defined fields. |
